CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06155 (5678)

Formula C₂₂H₂₁Cl₃N₄O

MW 463.79

InChIKey JZCPYUJPEARBJL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 6.2674

PSA 50.16

MR 125.917

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.91531

PM7_Total_Energy_ev -4824.65747

PM7_Electronic_Energy_ev -41090.7569

PM7_Dipole_Debye 3.65616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 441.1

PM7_COSMO_Volue_cubic_ang 516.75

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.4586550385067225

OPENEYE_Name 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-~{N}-(1-piperidyl)pyrazole-3-carboxamide

SMILES c1cc(ccc1c2c(c(nn2c3ccc(cc3Cl)Cl)C(=O)NN4CCCCC4)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1

InChI 1/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

AuxInfo 1/1/N:22,17,18,19,1,2,4,5,6,3,20,21,7,9,8,11,12,13,10,15,14,16,28,29,30,23,26,25,24,27/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;;s3;s4d5;s6d7;s7d10;s8d9;s9;s15;;s17;s17;s18;s19;s9;d15;s10s14s23;s20s21;s16s25;d16;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;/rC:.2586,8.3755,0;1.6606,7.3534,0;-1.539,7.7775,0;.8508,9.1877,0;2.2528,8.1657,0;-2.1253,8.5877,0;-3.5339,7.5744,0;.6665,7.4624,0;-.0553,5.0957,0;-1.9523,6.8612,0;1.8509,9.0869,0;-3.1207,8.4908,0;-2.9518,6.755,0;-.3644,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8952,4.785,0;-1.6771,5.096,0;-1.3659,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;2.4399,9.895,0;-3.7034,9.3034,0;-3.3629,5.8434,0;-.2386,8.4278,0;1.8626,6.896,0;-1.0416,7.8282,0;.6468,9.6442,0;2.7498,8.1111,0;-1.9198,9.0435,0;-4.0315,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0506,5.2603,0;.7399,4.3098,0;1.3705,4.6297,0;.433,3.2604,0;

Duplicates DB06155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.sdf

Formula	C₂₂H₂₁Cl₃N₄O
MW	463.79
InChIKey	JZCPYUJPEARBJL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	6.2674
PSA	50.16
MR	125.917
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.91531
PM7_Total_Energy_ev	-4824.65747
PM7_Electronic_Energy_ev	-41090.7569
PM7_Dipole_Debye	3.65616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	441.1
PM7_COSMO_Volue_cubic_ang	516.75
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.4586550385067225
OPENEYE_Name	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-~{N}-(1-piperidyl)pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2c(c(nn2c3ccc(cc3Cl)Cl)C(=O)NN4CCCCC4)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
InChI	1/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
AuxInfo	1/1/N:22,17,18,19,1,2,4,5,6,3,20,21,7,9,8,11,12,13,10,15,14,16,28,29,30,23,26,25,24,27/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOClClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;;s3;s4d5;s6d7;s7d10;s8d9;s9;s15;;s17;s17;s18;s19;s9;d15;s10s14s23;s20s21;s16s25;d16;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;/rC:.2586,8.3755,0;1.6606,7.3534,0;-1.539,7.7775,0;.8508,9.1877,0;2.2528,8.1657,0;-2.1253,8.5877,0;-3.5339,7.5744,0;.6665,7.4624,0;-.0553,5.0957,0;-1.9523,6.8612,0;1.8509,9.0869,0;-3.1207,8.4908,0;-2.9518,6.755,0;-.3644,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8952,4.785,0;-1.6771,5.096,0;-1.3659,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;2.4399,9.895,0;-3.7034,9.3034,0;-3.3629,5.8434,0;-.2386,8.4278,0;1.8626,6.896,0;-1.0416,7.8282,0;.6468,9.6442,0;2.7498,8.1111,0;-1.9198,9.0435,0;-4.0315,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0506,5.2603,0;.7399,4.3098,0;1.3705,4.6297,0;.433,3.2604,0;
Duplicates	DB06155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06155.sdf